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	hartrees
Energy at 0K	-245.116333
Energy at 298.15K	-245.120950
HF Energy	-245.116333
Nuclear repulsion energy	123.135232

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3163	3045	6.44
2	A'	3048	2934	12.78
3	A'	1688	1625	179.40
4	A'	1491	1435	6.42
5	A'	1444	1390	2.55
6	A'	1188	1143	0.28
7	A'	993	956	103.04
8	A'	858	826	65.09
9	A'	655	630	154.99
10	A'	345	332	1.62
11	A"	3117	3000	17.37
12	A"	1478	1423	10.13
13	A"	1156	1113	0.85
14	A"	366	353	2.08
15	A"	180	173	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	1.339	0.337	0.000
O2	0.000	0.864	0.000
H3	1.980	1.212	0.000
H4	1.517	-0.269	0.887
H5	1.517	-0.269	-0.887
N6	-1.024	-0.029	0.000
O7	-0.735	-1.175	0.000

	C1	O2	H3	H4	H5	N6	O7
C1		1.4390	1.0850	1.0890	1.0890	2.3915	2.5666
O2	1.4390		2.0108	2.0910	2.0910	1.3588	2.1669
H3	1.0850	2.0108		1.7874	1.7874	3.2509	3.6154
H4	1.0890	2.0910	1.7874		1.7745	2.7027	2.5850
H5	1.0890	2.0910	1.7874	1.7745		2.7027	2.5850
N6	2.3915	1.3588	3.2509	2.7027	2.7027		1.1813
O7	2.5666	2.1669	3.6154	2.5850	2.5850	1.1813

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	N6	117.442	O2	C1	H3	104.759
O2	C1	H4	110.856	O2	C1	H5	110.856
O2	N6	O7	116.924	H3	C1	H4	110.601
H3	C1	H5	110.601	H4	C1	H5	109.124

All results from a given calculation for CH₃ONO (Methyl nitrite)

using model chemistry: B3LYP/Def2TZVPP

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	-0.191
2	O	-0.166
3	H	0.133
4	H	0.132
5	H	0.132
6	N	0.174
7	O	-0.214

	x	y	z	Total
	2.212	0.141	0.000	2.216
CHELPG
AIM
ESP

	x	y	z
x	5.126	0.805	0.000
y	0.805	4.837	0.000
z	0.000	0.000	3.308

<r²>	66.194
(<r²>)^1/2	8.136

All results from a given calculation for CH3ONO (Methyl nitrite)

using model chemistry: B3LYP/Def2TZVPP

States and conformations

All results from a given calculation for CH₃ONO (Methyl nitrite)